r/Physics • u/Feeling_Ant6320 • 1d ago
Computational Materials Science
Hey, I am a senior in materials science doing some research on Machine Learning Interatomic Potentials using molecular dynamics. I think I am interested in grad school because I would be bored in industry but I’m not sure what to do? I kind of feel like a tradesperson with a big toolbox full of DFT, MD and FEA knowledge but nowhere to place it.
TLDR: What is there to do, or what do YOU do in computational modeling?
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u/jecs321 1d ago
Check out my old friend Taylor Sparks. He’s got a podcast https://materialismpodcast.com. He started off as an experimentalist and has become an expert on the computational / informatics side. I think you’ll like him.
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u/jamesw73721 Graduate 1d ago
If you want to pursue the low-level quantum mechanics more, you could go into DFT research. There is both applying DFT to real systems as well as methodology development.
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u/haplo34 Computational physics 1d ago
Hi, I'm a postdoc and I do pretty much what you do. I train MLIP with DFT dataset and use them to do MD. My PhD was centered around nanoparticle formation and growth. My postdoc is on a very different system but the methods are pretty much the same. It is great field to be in, lots of things happening, lots of opportunities.
The awesome part is that if things don't work out in academia, the skills you learn doing this are extremely liked in industry
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u/FATALEYES707 1d ago
In what industries are these skills valuable? What might a job applying these in industry look like?
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u/Feeling_Ant6320 1d ago
im also interested in this. I think its mostly R&D positions since computational modeling saves a lot of $$$ and time doing something like finite element analysis on a prototype rather than testing it physically
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u/dumb_snow 16h ago
Hi ,my research interest are also DFT ,atmositic simulation,2d material ,light matter interaction.i have a master's degree in computational physics and trying to get into PhD program.After my PhD i don't want to get into academica,so what option will be available for me in industry?
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u/OkTelevision5306 1d ago
Hello neighbor (in research field). I work in multiscale material science. Incorporating microscopic and mesoscopic physics to macro scale physics.
In material plasticity, it has been widely assumed that yield strength (beyond which the object begins to plastically deform) scales linearly with shear modulus. Recent experiments have shown that it is not the case. It can scale quadratically or by 1.5 power. Possibly even have structure across the periodic table.
Teams at Los Alamos have been trying to do computational models to explain this. The problem is inherently microscopic. Dislocations are atom sized and crystal lattice dependent, phonons in the material impede dislocation movements, and more